ChemSpider 2D Image | (1R,2'R,3a'S,4'S,6R,7a'S)-2'-Hydroxy-2',4,4'-trimethyl-5,7'-dioxo-4',5',7',7a'-tetrahydro-3a'H-spiro[cyclohex-3-ene-1,3'-furo[2,3-c]pyran]-6-yl acetate | C17H22O7

(1R,2'R,3a'S,4'S,6R,7a'S)-2'-Hydroxy-2',4,4'-trimethyl-5,7'-dioxo-4',5',7',7a'-tetrahydro-3a'H-spiro[cyclohex-3-ene-1,3'-furo[2,3-c]pyran]-6-yl acetate

  • Molecular FormulaC17H22O7
  • Average mass338.352 Da
  • Monoisotopic mass338.136566 Da
  • ChemSpider ID113611614

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1R,2'R,3a'S,4'S,6R,7a'S)-2'-Hydroxy-2',4,4'-trimethyl-5,7'-dioxo-4',5',7',7a'-tetrahydro-3a'H-spiro[cyclohex-3-ene-1,3'-furo[2,3-c]pyran]-6-yl acetate [ACD/IUPAC Name]
Spiro[cyclohex-4-ene-1,3'(7'H)-[2H]furo[2,3-c]pyran]-3,7'-dione, 2-(acetyloxy)-3'a,4',5',7'a-tetrahydro-2'-hydroxy-2',4,4'-trimethyl-, (1R,2R,2'R,3a'S,4'S,7a'S)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 517.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 90.9±6.0 kJ/mol
Flash Point: 187.2±23.6 °C
Index of Refraction: 1.550
Molar Refractivity: 81.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.12
ACD/LogD (pH 5.5): 0.42
ACD/BCF (pH 5.5): 1.23
ACD/KOC (pH 5.5): 40.46
ACD/LogD (pH 7.4): 0.42
ACD/BCF (pH 7.4): 1.23
ACD/KOC (pH 7.4): 40.46
Polar Surface Area: 99 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 255.4±5.0 cm3

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